1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide

C23H25N3O5 — CID 4910805

About 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 4910805) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 4910805
• Molecular Formula: C23H25N3O5
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
• SMILES: CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-15(22(28)24-10-9-16-5-3-2-4-6-16)25-23(29)17-11-21(27)26(13-17)18-7-8-19-20(12-18)31-14-30-19/h2-8,12,15,17H,9-11,13-14H2,1H3,(H,24,28)(H,25,29)
• InChIKey: NIQYBNQDLLQGJF-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide (CID 4910805) is 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide is CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCCc1ccccc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is NIQYBNQDLLQGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15(22(28)24-10-9-16-5-3-2-4-6-16)25-23(29)17-11-21(27)26(13-17)18-7-8-19-20(12-18)31-14-30-19/h2-8,12,15,17H,9-11,13-14H2,1H3,(H,24,28)(H,25,29).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide?

1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(2-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 4910805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).